methyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate

C23H38O5S — CID 6450030

IUPACmethyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate
SMILESCOC(=O)CCCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)CCC1CCCCC1
InChIInChI=1S/C23H38O5S/c1-28-22(27)10-6-3-7-15-29-23-19(20(25)16-21(23)26)14-13-18(24)12-11-17-8-4-2-5-9-17/h13-14,17-20,23-25H,2-12,15-16H2,1H3/b14-13+/t18?,19-,20+,23+/m0/s1
InChIKeyHOMQOIVYFSPUGZ-YHPDFFPYSA-N
MW426.62 g/mol
LogP4.05
Rot. Bonds12

About methyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate

methyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate (PubChem CID 6450030) has the molecular formula C23H38O5S and a molecular weight of 426.62 g/mol. Its IUPAC name is methyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate
PubChem CID6450030
Molecular FormulaC23H38O5S
Molecular Weight426.62 g/mol
Exact Mass426.24
IUPAC Namemethyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate
SMILESCOC(=O)CCCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)CCC1CCCCC1
InChIInChI=1S/C23H38O5S/c1-28-22(27)10-6-3-7-15-29-23-19(20(25)16-21(23)26)14-13-18(24)12-11-17-8-4-2-5-9-17/h13-14,17-20,23-25H,2-12,15-16H2,1H3/b14-13+/t18?,19-,20+,23+/m0/s1
InChIKeyHOMQOIVYFSPUGZ-YHPDFFPYSA-N
XLogP4.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.62
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate (CID 6450030) is methyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate is COC(=O)CCCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)CCC1CCCCC1.
What is the InChIKey of methyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate?
The InChIKey is HOMQOIVYFSPUGZ-YHPDFFPYSA-N. The full InChI is InChI=1S/C23H38O5S/c1-28-22(27)10-6-3-7-15-29-23-19(20(25)16-21(23)26)14-13-18(24)12-11-17-8-4-2-5-9-17/h13-14,17-20,23-25H,2-12,15-16H2,1H3/b14-13+/t18?,19-,20+,23+/m0/s1.
What are the key properties of methyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate?
methyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate has a molecular weight of 426.62 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1R,2S,3R)-2-[(E)-5-cyclohexyl-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate is sourced from PubChem (CID 6450030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).